methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate

C13H14O4S — CID 171865416

IUPACmethyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1sc2ccccc2c1C
InChIInChI=1S/C13H14O4S/c1-7-8-5-3-4-6-9(8)18-12(7)10(14)11(15)13(16)17-2/h3-6,10-11,14-15H,1-2H3
InChIKeyFSNJKHCCSUWSEH-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.78
Rot. Bonds3

About methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate

methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate (PubChem CID 171865416) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate
PubChem CID171865416
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1sc2ccccc2c1C
InChIInChI=1S/C13H14O4S/c1-7-8-5-3-4-6-9(8)18-12(7)10(14)11(15)13(16)17-2/h3-6,10-11,14-15H,1-2H3
InChIKeyFSNJKHCCSUWSEH-UHFFFAOYSA-N
XLogP1.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 89036710
CID 89036710
2-hydroxy-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propanamide
CID 106171394
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 2-(3-methyl-1-benzothiophen-2-yl)acetate
CID 70535480
4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
CID 43790401
methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
CID 171865077
N-tert-butyl-2-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]acetamide
CID 115356215
methyl 3-(9H-carbazol-3-yl)-2,3-dihydroxypropanoate
CID 171865046
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817132
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate (CID 171865416) is methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate is COC(=O)C(O)C(O)c1sc2ccccc2c1C.
What is the InChIKey of methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate?
The InChIKey is FSNJKHCCSUWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-7-8-5-3-4-6-9(8)18-12(7)10(14)11(15)13(16)17-2/h3-6,10-11,14-15H,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate?
methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate has a molecular weight of 266.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(3-methyl-1-benzothiophen-2-yl)propanoate is sourced from PubChem (CID 171865416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).